1-(4-(2,4-Difluorobenzoyl)piperidin-1-yl)ethanone

Introduction

CAS No. :	84162-82-3	MDL No. :	MFCD00179440
Formula :	C14H15F2NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGPWQEIGJWVJDR-UHFFFAOYSA-N
M.W :	267.27	Pubchem ID :	2740707
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.29
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	2.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.61 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.84 mg/ml ; 0.00688 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0491 mg/ml ; 0.000184 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P271-P302+P352-P305+P351+P338-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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